4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline

C31H43N3O6 — CID 171575933

IUPAC4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline
SMILESCOc1cc(N(C)C)cc(OC)c1C(c1c(OC)cc(N(C)C)cc1OC)c1c(OC)cc(N(C)C)cc1OC
InChIInChI=1S/C31H43N3O6/c1-32(2)19-13-22(35-7)28(23(14-19)36-8)31(29-24(37-9)15-20(33(3)4)16-25(29)38-10)30-26(39-11)17-21(34(5)6)18-27(30)40-12/h13-18,31H,1-12H3
InChIKeyWSFHVDTXGSCJBK-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.12
Rot. Bonds12

About 4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline

4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline (PubChem CID 171575933) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is 4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline
PubChem CID171575933
Molecular FormulaC31H43N3O6
Molecular Weight553.70 g/mol
Exact Mass553.32
IUPAC Name4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline
SMILESCOc1cc(N(C)C)cc(OC)c1C(c1c(OC)cc(N(C)C)cc1OC)c1c(OC)cc(N(C)C)cc1OC
InChIInChI=1S/C31H43N3O6/c1-32(2)19-13-22(35-7)28(23(14-19)36-8)31(29-24(37-9)15-20(33(3)4)16-25(29)38-10)30-26(39-11)17-21(34(5)6)18-27(30)40-12/h13-18,31H,1-12H3
InChIKeyWSFHVDTXGSCJBK-UHFFFAOYSA-N
XLogP5.12
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[bis(2,4-dimethoxy-6-methylphenyl)methyl]-1,3,5-trimethoxybenzene
CID 91355849
5-methoxy-1-N,1-N,4-trimethylbenzene-1,3-diamine
CID 69381099
[11,17-bis(dimethylamino)-3,19-dimethoxy-8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,6,9,11,13(21),15(20),16,18-nonaen-5-ylidene]-dimethylazanium
CID 177431771
(2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate
CID 58253020
N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)ethanamine
CID 116914648
1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine
CID 116915081
2-[(2-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl]-1,3,5-trimethoxybenzene
CID 46896091
4-[bis[4-(diethylamino)phenyl]methyl]-3-methoxy-N,N-dimethylaniline
CID 139618070
4-methoxy-1-N,1-N-dimethylbenzene-1,3-diamine
CID 30029908
4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-N,N-dimethylaniline
CID 23539019
3-iodo-4-methoxy-N,N-dimethylaniline
CID 131552436
2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene
CID 168916552

Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline?
The IUPAC name of 4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline (CID 171575933) is 4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline.
What is the SMILES notation for 4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline?
The canonical SMILES for 4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline is COc1cc(N(C)C)cc(OC)c1C(c1c(OC)cc(N(C)C)cc1OC)c1c(OC)cc(N(C)C)cc1OC.
What is the InChIKey of 4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline?
The InChIKey is WSFHVDTXGSCJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-32(2)19-13-22(35-7)28(23(14-19)36-8)31(29-24(37-9)15-20(33(3)4)16-25(29)38-10)30-26(39-11)17-21(34(5)6)18-27(30)40-12/h13-18,31H,1-12H3.
What are the key properties of 4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline?
4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline has a molecular weight of 553.70 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N,N-dimethylaniline is sourced from PubChem (CID 171575933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).